192254 -OEChem-12152013173D 65 68 0 1 0 0 0 0 0999 V2000 1.5295 -3.3759 0.2240 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1832 1.7298 2.5250 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1839 0.8765 1.3894 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6765 0.6557 -0.8175 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3190 -0.9833 0.3258 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0668 -1.0619 -0.3455 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3000 -0.0507 -0.4224 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6731 0.3830 -0.3863 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1181 0.4100 -1.0119 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5533 -0.2333 0.4686 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0365 -0.5931 -0.2408 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7147 1.3665 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6936 1.4060 -1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0129 -2.0415 0.3761 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1402 -2.2536 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5786 -1.7500 0.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4331 -2.0015 -0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7731 1.8210 -0.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5871 -0.4794 -1.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3902 -0.1092 1.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8703 0.2848 -0.0915 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0787 0.0238 -2.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0906 2.2883 0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9943 1.2918 1.1837 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0372 0.0544 0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7548 1.7796 -0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3581 0.5621 0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1476 -0.5671 1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9253 -1.4342 -1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7674 0.6972 0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3696 0.2724 1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9887 -0.6728 -0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 1.7426 0.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3101 2.0835 -0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6196 1.2444 -2.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0767 2.4231 -0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0298 -1.8282 1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7928 -2.8265 1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0999 -2.9107 -0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2607 -2.2895 0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9047 -1.9412 1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4399 -2.4434 -1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0744 -2.6665 0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1515 2.5705 -1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7160 1.8037 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6781 -0.5498 -2.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0782 -1.4558 -1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2355 0.2384 -2.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5138 -0.1273 1.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1045 -0.8029 1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1220 -0.2392 -1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0934 -0.0561 -2.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5861 -0.9344 -2.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5571 0.7801 -3.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5858 3.2667 0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1691 2.4525 1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9789 1.2709 0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4808 -3.5726 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8193 0.5675 1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1679 -1.0116 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2686 1.9448 -1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2250 2.3260 0.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7288 2.2668 -0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3150 1.7443 2.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0567 1.1951 1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 58 1 0 0 0 0 2 24 1 0 0 0 0 2 64 1 0 0 0 0 3 27 1 0 0 0 0 3 65 1 0 0 0 0 4 27 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 29 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 10 16 1 0 0 0 0 10 21 1 0 0 0 0 10 31 1 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 23 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 24 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 25 27 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 M END > DB16260 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QYYDXDSPYPOWRO-JHMCBHKWSA-N/SDF?record_type=3d > [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC(O)=O > InChI=1S/C23H38O4/c1-13(10-20(26)27)16-4-5-17-21-18(7-9-23(16,17)3)22(2)8-6-15(24)11-14(22)12-19(21)25/h13-19,21,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16-,17+,18+,19+,21+,22+,23-/m1/s1 > QYYDXDSPYPOWRO-JHMCBHKWSA-N > C23H38O4 > 378.553 > 378.277009704 > 4 > 65 > -0.996650473690186 > 44.48680476966855 > 1 > 3 > 0 > 1 > (3R)-3-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]butanoic acid > 2.66 > 3.268736858666668 > -3.98 > 0 > -1 > 4 > -1 > 18.296339908541825 > 4.526440837406944 > -0.5356637848609884 > 77.75999999999999 > 104.67279999999998 > 3 > 1 > 3.96e-02 g/l > 5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione > 0 $$$$